NN2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | S10 | sing | 1.77Å | 1.61Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N3 | sing | 1.36Å | 1.33Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | C2 | doub | 1.30Å | 1.35Å | |
| F21 | C15 | sing | 1.35Å | 1.34Å | |
| C15 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | C22 | sing | 1.47Å | 1.47Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | O23 | sing | 1.35Å | 1.35Å | |
| C22 | C1 | doub | 1.40Å | 1.48Å | Aromatic |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | N14 | sing | 1.38Å | 1.42Å | Aromatic |
| N14 | C24 | sing | 1.47Å | 1.47Å | |
| N14 | C27 | sing | 1.34Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | C30 | sing | 1.53Å | 1.52Å | |
| C26 | C29 | sing | 1.53Å | 1.53Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C27 | O28 | doub | 1.22Å | 1.26Å | |
| C27 | C1 | sing | 1.46Å | 1.48Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | N11 | sing | 1.38Å | 1.35Å | |
| N11 | S10 | sing | 1.67Å | 1.60Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| S10 | O13 | doub | 1.42Å | 1.43Å | |
| S10 | O12 | doub | 1.42Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C9 | 118.1° | 121.2° |
| C5 | C4 | S10 | 121.2° | 117.5° |
| C4 | C5 | C6 | 121.5° | 118.6° |
| C4 | C5 | N3 | 121.2° | 121.0° |
| C9 | C4 | S10 | 120.6° | 121.4° |
| C4 | C9 | C8 | 120.6° | 119.7° |
| C4 | C9 | H9 | 119.7° | 120.1° |
| C4 | S10 | N11 | 108.4° | 103.5° |
| C4 | S10 | O13 | 108.2° | 106.4° |
| C4 | S10 | O12 | 110.8° | 106.4° |
| C6 | C5 | N3 | 117.3° | 120.5° |
| C5 | C6 | C7 | 120.0° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| C5 | N3 | C2 | 124.6° | 127.6° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.2° | 120.6° |
| C6 | C7 | H7 | 120.4° | 119.6° |
| C8 | C7 | H7 | 120.4° | 119.7° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C9 | C8 | H8 | 119.7° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.2° |
| N3 | C2 | C1 | 115.8° | 118.3° |
| N3 | C2 | N11 | 123.3° | 123.3° |
| F21 | C15 | C20 | 119.6° | 119.9° |
| F21 | C15 | C16 | 120.7° | 119.8° |
| C20 | C15 | C16 | 119.7° | 120.3° |
| C15 | C20 | C19 | 119.3° | 119.7° |
| C15 | C20 | H20 | 120.3° | 120.1° |
| C15 | C16 | C17 | 121.0° | 120.6° |
| C15 | C16 | H16 | 119.5° | 119.7° |
| C19 | C20 | H20 | 120.3° | 120.2° |
| C20 | C19 | C22 | 117.7° | 120.5° |
| C20 | C19 | C18 | 122.3° | 119.9° |
| C22 | C19 | C18 | 120.1° | 119.6° |
| C19 | C22 | O23 | 119.1° | 120.9° |
| C19 | C22 | C1 | 119.0° | 118.3° |
| C19 | C18 | C17 | 117.5° | 119.4° |
| C19 | C18 | N14 | 121.5° | 120.5° |
| O23 | C22 | C1 | 121.8° | 120.9° |
| C22 | O23 | HO23 | 109.5° | 106.8° |
| C22 | C1 | C27 | 118.2° | 119.1° |
| C22 | C1 | C2 | 117.7° | 120.4° |
| C17 | C16 | H16 | 119.5° | 119.7° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | N14 | 121.0° | 120.1° |
| C18 | N14 | C24 | 121.8° | 119.2° |
| C18 | N14 | C27 | 121.5° | 121.7° |
| C24 | N14 | C27 | 116.7° | 119.1° |
| N14 | C24 | C25 | 107.6° | 109.4° |
| N14 | C24 | H241 | 110.5° | 109.5° |
| N14 | C24 | H242 | 110.1° | 109.5° |
| N14 | C27 | O28 | 119.9° | 119.5° |
| N14 | C27 | C1 | 119.4° | 120.9° |
| C25 | C24 | H241 | 110.5° | 109.5° |
| C25 | C24 | H242 | 110.1° | 109.5° |
| C24 | C25 | C26 | 112.2° | 109.4° |
| C24 | C25 | H251 | 107.9° | 109.5° |
| C24 | C25 | H252 | 108.5° | 109.5° |
| H241 | C24 | H242 | 108.1° | 109.5° |
| C26 | C25 | H251 | 108.0° | 109.5° |
| C26 | C25 | H252 | 108.6° | 109.4° |
| C25 | C26 | C30 | 119.4° | 117.5° |
| C25 | C26 | C29 | 115.1° | 117.5° |
| C25 | C26 | H26 | 93.3° | 115.5° |
| H251 | C25 | H252 | 111.6° | 109.5° |
| C30 | C26 | C29 | 60.2° | 60.0° |
| C30 | C26 | H26 | 133.2° | 117.5° |
| C26 | C30 | C29 | 60.1° | 60.0° |
| C26 | C30 | H301 | 135.9° | 117.5° |
| C26 | C30 | H302 | 130.8° | 117.5° |
| C29 | C26 | H26 | 136.8° | 117.5° |
| C26 | C29 | C30 | 59.7° | 60.0° |
| C26 | C29 | H291 | 136.2° | 117.5° |
| C26 | C29 | H292 | 131.1° | 117.5° |
| C29 | C30 | H301 | 135.9° | 117.5° |
| C29 | C30 | H302 | 130.8° | 117.5° |
| C30 | C29 | H291 | 136.1° | 117.5° |
| C30 | C29 | H292 | 131.1° | 117.5° |
| H301 | C30 | H302 | 74.9° | 115.5° |
| H291 | C29 | H292 | 74.5° | 115.6° |
| O28 | C27 | C1 | 120.6° | 119.6° |
| C27 | C1 | C2 | 122.3° | 120.5° |
| C1 | C2 | N11 | 118.4° | 118.3° |
| C2 | N11 | S10 | 120.3° | 116.1° |
| C2 | N11 | HN11 | 119.9° | 122.0° |
| S10 | N11 | HN11 | 119.8° | 121.9° |
| N11 | S10 | O13 | 106.2° | 106.5° |
| N11 | S10 | O12 | 112.3° | 106.3° |
| O13 | S10 | O12 | 110.7° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C9 | S10 | 178.5° | 179.5° |
| C4 | C5 | C6 | N3 | 179.9° | 179.2° |
| C4 | C5 | C6 | C7 | 0.1° | 1.1° |
| C4 | C5 | C6 | H6 | 179.9° | 178.8° |
| C5 | C4 | C9 | C8 | 1.0° | 0.8° |
| C5 | C4 | C9 | H9 | 179.0° | 179.3° |
| C4 | C5 | N3 | C2 | 4.9° | 13.2° |
| C5 | C4 | S10 | N11 | 2.4° | 22.9° |
| C5 | C4 | S10 | O13 | 112.4° | 89.0° |
| C5 | C4 | S10 | O12 | 126.1° | 134.7° |
| C9 | C4 | C5 | C6 | 0.5° | 1.4° |
| C9 | C4 | C5 | N3 | 179.6° | 179.4° |
| C4 | C9 | C8 | C7 | 0.9° | 0.2° |
| C4 | C9 | C8 | H9 | 180.0° | 180.0° |
| C4 | C9 | C8 | H8 | 179.1° | 179.9° |
| C9 | C4 | S10 | N11 | 179.2° | 157.5° |
| C9 | C4 | S10 | O13 | 66.0° | 90.5° |
| C9 | C4 | S10 | O12 | 55.5° | 45.7° |
| S10 | C4 | C5 | C6 | 179.0° | 178.1° |
| S10 | C4 | C5 | N3 | 1.1° | 1.1° |
| S10 | C4 | C9 | C8 | 179.5° | 178.8° |
| S10 | C4 | C9 | H9 | 0.5° | 1.2° |
| C4 | S10 | N11 | C2 | 7.6° | 36.3° |
| C4 | S10 | N11 | O13 | 116.0° | 111.9° |
| C4 | S10 | N11 | O12 | 122.8° | 111.8° |
| C4 | S10 | N11 | HN11 | 172.4° | 144.0° |
| C4 | S10 | O13 | O12 | 121.6° | 125.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.2° |
| C5 | C6 | C7 | H7 | 179.8° | 179.7° |
| C6 | C5 | N3 | C2 | 175.2° | 167.6° |
| N3 | C5 | C6 | C7 | 179.8° | 179.7° |
| N3 | C5 | C6 | H6 | 0.2° | 0.4° |
| C5 | N3 | C2 | C1 | 172.5° | 177.6° |
| C5 | N3 | C2 | N11 | 10.9° | 2.6° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.4° |
| C6 | C7 | C8 | H8 | 179.8° | 179.7° |
| H6 | C6 | C7 | C8 | 179.8° | 179.7° |
| H6 | C6 | C7 | H7 | 0.2° | 0.4° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 179.1° | 179.8° |
| H7 | C7 | C8 | C9 | 179.8° | 179.6° |
| H7 | C7 | C8 | H8 | 0.3° | 0.3° |
| H8 | C8 | C9 | H9 | 0.9° | 0.1° |
| N3 | C2 | C1 | C22 | 154.2° | 140.3° |
| N3 | C2 | C1 | C27 | 10.3° | 39.8° |
| N3 | C2 | C1 | N11 | 162.6° | 179.7° |
| N3 | C2 | N11 | S10 | 12.1° | 30.5° |
| N3 | C2 | N11 | HN11 | 167.8° | 149.8° |
| F21 | C15 | C20 | C16 | 178.9° | 180.0° |
| F21 | C15 | C20 | C19 | 179.0° | 179.8° |
| F21 | C15 | C20 | H20 | 1.0° | 0.0° |
| F21 | C15 | C16 | C17 | 179.4° | 180.0° |
| F21 | C15 | C16 | H16 | 0.7° | 0.0° |
| C15 | C20 | C19 | H20 | 180.0° | 179.8° |
| C15 | C20 | C19 | C22 | 179.9° | 179.7° |
| C15 | C20 | C19 | C18 | 0.3° | 0.5° |
| C20 | C15 | C16 | C17 | 0.5° | 0.0° |
| C20 | C15 | C16 | H16 | 179.5° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.2° |
| C16 | C15 | C20 | H20 | 179.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C20 | C19 | C22 | C18 | 179.6° | 179.2° |
| C20 | C19 | C22 | O23 | 0.9° | 0.6° |
| C20 | C19 | C22 | C1 | 176.8° | 179.7° |
| C20 | C19 | C18 | C17 | 0.4° | 0.5° |
| C20 | C19 | C18 | N14 | 179.9° | 179.7° |
| H20 | C20 | C19 | C22 | 0.1° | 0.6° |
| H20 | C20 | C19 | C18 | 179.7° | 179.7° |
| C19 | C22 | O23 | C1 | 175.8° | 179.7° |
| C19 | C22 | O23 | HO23 | 29.0° | 179.7° |
| C22 | C19 | C18 | C17 | 180.0° | 179.7° |
| C22 | C19 | C18 | N14 | 0.3° | 0.5° |
| C19 | C22 | C1 | C27 | 6.3° | 0.3° |
| C19 | C22 | C1 | C2 | 171.4° | 179.8° |
| C18 | C19 | C22 | O23 | 178.7° | 179.7° |
| C18 | C19 | C22 | C1 | 2.8° | 0.6° |
| C19 | C18 | C17 | C16 | 0.1° | 0.3° |
| C19 | C18 | C17 | N14 | 179.7° | 179.7° |
| C19 | C18 | C17 | H17 | 179.9° | 179.7° |
| C19 | C18 | N14 | C24 | 179.4° | 179.7° |
| C19 | C18 | N14 | C27 | 0.1° | 0.3° |
| O23 | C22 | C1 | C27 | 178.0° | 180.0° |
| O23 | C22 | C1 | C2 | 12.8° | 0.0° |
| C1 | C22 | O23 | HO23 | 146.8° | 0.0° |
| C22 | C1 | C27 | N14 | 6.7° | 0.0° |
| C22 | C1 | C27 | O28 | 177.2° | 180.0° |
| C22 | C1 | C27 | C2 | 164.4° | 179.9° |
| C22 | C1 | C2 | N11 | 8.4° | 40.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | N14 | 179.7° | 179.9° |
| H16 | C16 | C17 | C18 | 179.6° | 179.9° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| C17 | C18 | N14 | C24 | 0.9° | 0.0° |
| C17 | C18 | N14 | C27 | 179.5° | 180.0° |
| H17 | C17 | C18 | N14 | 0.2° | 0.0° |
| C18 | N14 | C24 | C27 | 179.6° | 180.0° |
| C18 | N14 | C24 | C25 | 78.9° | 90.0° |
| C18 | N14 | C24 | H241 | 41.9° | 30.0° |
| C18 | N14 | C24 | H242 | 161.1° | 150.0° |
| C18 | N14 | C27 | O28 | 179.8° | 179.9° |
| C18 | N14 | C27 | C1 | 3.7° | 0.0° |
| N14 | C24 | C25 | H241 | 120.7° | 120.0° |
| N14 | C24 | C25 | H242 | 120.0° | 120.0° |
| N14 | C24 | H241 | H242 | 120.5° | 120.0° |
| N14 | C24 | C25 | C26 | 122.0° | 180.0° |
| N14 | C24 | C25 | H251 | 3.2° | 60.0° |
| N14 | C24 | C25 | H252 | 118.0° | 60.1° |
| C24 | N14 | C27 | O28 | 0.2° | 0.1° |
| C24 | N14 | C27 | C1 | 175.8° | 180.0° |
| C27 | N14 | C24 | C25 | 100.7° | 90.0° |
| C27 | N14 | C24 | H241 | 138.6° | 150.0° |
| C27 | N14 | C24 | H242 | 19.3° | 30.0° |
| N14 | C27 | O28 | C1 | 176.0° | 179.9° |
| N14 | C27 | C1 | C2 | 171.1° | 180.0° |
| C25 | C24 | H241 | H242 | 120.5° | 120.0° |
| C24 | C25 | C26 | H251 | 118.8° | 120.0° |
| C24 | C25 | C26 | H252 | 120.0° | 119.9° |
| C24 | C25 | H251 | H252 | 119.2° | 120.0° |
| C24 | C25 | C26 | C30 | 79.7° | 175.0° |
| C24 | C25 | C26 | C29 | 148.1° | 116.3° |
| C24 | C25 | C26 | H26 | 65.3° | 29.4° |
| H241 | C24 | C25 | C26 | 117.3° | 60.0° |
| H241 | C24 | C25 | H251 | 123.9° | 180.0° |
| H241 | C24 | C25 | H252 | 2.7° | 59.9° |
| H242 | C24 | C25 | C26 | 2.0° | 60.0° |
| H242 | C24 | C25 | H251 | 116.8° | 60.0° |
| H242 | C24 | C25 | H252 | 122.0° | 180.0° |
| C26 | C25 | H251 | H252 | 119.3° | 120.0° |
| C25 | C26 | C30 | C29 | 103.8° | 107.5° |
| C25 | C26 | C30 | H26 | 128.3° | 145.0° |
| C25 | C26 | C29 | H26 | 126.4° | 145.0° |
| C25 | C26 | C30 | H301 | 129.5° | 145.0° |
| C25 | C26 | C30 | H302 | 16.2° | 0.1° |
| C25 | C26 | C29 | H291 | 15.9° | 0.1° |
| C25 | C26 | C29 | H292 | 129.2° | 145.0° |
| H251 | C25 | C26 | C30 | 39.2° | 55.0° |
| H251 | C25 | C26 | C29 | 29.3° | 123.7° |
| H251 | C25 | C26 | H26 | 175.9° | 90.6° |
| H252 | C25 | C26 | C30 | 160.3° | 65.1° |
| H252 | C25 | C26 | C29 | 91.9° | 3.6° |
| H252 | C25 | C26 | H26 | 54.7° | 149.3° |
| C30 | C26 | C29 | H26 | 122.8° | 107.5° |
| C26 | C30 | C29 | H301 | 126.7° | 107.5° |
| C26 | C30 | C29 | H302 | 120.0° | 107.5° |
| C26 | C30 | H301 | H302 | 133.9° | 145.7° |
| C30 | C26 | C29 | H291 | 126.7° | 107.4° |
| C30 | C26 | C29 | H292 | 120.0° | 107.5° |
| C26 | C29 | H291 | H292 | 134.1° | 145.8° |
| H26 | C26 | C30 | H301 | 1.3° | 0.1° |
| H26 | C26 | C30 | H302 | 112.1° | 145.0° |
| H26 | C26 | C29 | H291 | 110.5° | 145.1° |
| H26 | C26 | C29 | H292 | 2.8° | 0.0° |
| C29 | C30 | H301 | H302 | 133.9° | 145.6° |
| C30 | C29 | H291 | H292 | 134.0° | 145.7° |
| H301 | C30 | C29 | H291 | 106.6° | 145.0° |
| H301 | C30 | C29 | H292 | 6.7° | 0.0° |
| H302 | C30 | C29 | H291 | 6.7° | 0.1° |
| H302 | C30 | C29 | H292 | 120.0° | 145.0° |
| O28 | C27 | C1 | C2 | 12.8° | 0.1° |
| C27 | C1 | C2 | N11 | 172.9° | 139.9° |
| C1 | C2 | N11 | S10 | 173.3° | 149.8° |
| C1 | C2 | N11 | HN11 | 6.7° | 29.9° |
| C2 | N11 | S10 | HN11 | 180.0° | 179.7° |
| C2 | N11 | S10 | O13 | 108.5° | 75.6° |
| C2 | N11 | S10 | O12 | 130.4° | 148.1° |
| N11 | S10 | O13 | O12 | 122.2° | 125.1° |
| HN11 | N11 | S10 | O13 | 71.5° | 104.1° |
| HN11 | N11 | S10 | O12 | 49.6° | 32.2° |
